(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one

C9H11FN2O — CID 145315235

IUPAC(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one
SMILESC=C1CNC(=O)/C1=C(N)/C(F)=C\C
InChIInChI=1S/C9H11FN2O/c1-3-6(10)8(11)7-5(2)4-12-9(7)13/h3H,2,4,11H2,1H3,(H,12,13)/b6-3+,8-7-
InChIKeyPJGQKEOOFDKLLN-DGEKEWMVSA-N
MW182.20 g/mol
LogP0.76
Rot. Bonds1

About (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one

(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one (PubChem CID 145315235) has the molecular formula C9H11FN2O and a molecular weight of 182.20 g/mol. Its IUPAC name is (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one
PubChem CID145315235
Molecular FormulaC9H11FN2O
Molecular Weight182.20 g/mol
Exact Mass182.09
IUPAC Name(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one
SMILESC=C1CNC(=O)/C1=C(N)/C(F)=C\C
InChIInChI=1S/C9H11FN2O/c1-3-6(10)8(11)7-5(2)4-12-9(7)13/h3H,2,4,11H2,1H3,(H,12,13)/b6-3+,8-7-
InChIKeyPJGQKEOOFDKLLN-DGEKEWMVSA-N
XLogP0.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The IUPAC name of (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one (CID 145315235) is (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one is C=C1CNC(=O)/C1=C(N)/C(F)=C\C.
What is the InChIKey of (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The InChIKey is PJGQKEOOFDKLLN-DGEKEWMVSA-N. The full InChI is InChI=1S/C9H11FN2O/c1-3-6(10)8(11)7-5(2)4-12-9(7)13/h3H,2,4,11H2,1H3,(H,12,13)/b6-3+,8-7-.
What are the key properties of (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one?
(3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one has a molecular weight of 182.20 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-1-amino-2-fluorobut-2-enylidene]-4-methylidenepyrrolidin-2-one is sourced from PubChem (CID 145315235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).